NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 L 4.3609 8.1849 120.6287 54.7584 42.5293 175.2045 2 E 4.4727 8.2238 124.6400 54.1288 33.3860 172.4680 3 D 4.5831 9.1297 120.1514 55.2520 44.4504 176.3168 4 R 4.3691 8.9560 121.4065 56.8483 28.5068 178.6789 5 R 4.9529 7.4528 111.2151 55.7977 29.9516 176.8724 6 I 3.9438 8.1193 120.7483 64.8175 36.8647 175.8999 7 P 4.6765 0.0000 0.0000 62.7995 31.6481 176.3709 8 G 4.1112 8.2373 104.5072 47.7165 0.0000 175.6037 9 T 3.9710 7.5493 112.8461 61.6629 69.7642 173.5583 10 A 3.8897 8.4071 123.4994 53.8543 15.2900 176.1740 11 E 3.6886 9.0448 118.9674 57.7001 28.6194 175.3237 12 E 3.8411 8.2646 112.3473 57.0977 27.2395 176.3764 13 N 4.4168 8.4006 116.2149 55.4336 38.0526 175.9964 14 L 4.6022 7.8343 116.0966 55.1109 42.9734 176.5306 15 Q 5.0458 7.6181 117.3151 54.8507 29.6330 173.3910 16 K 4.1851 8.6149 119.1199 58.9375 33.5039 177.1034 17 S 4.6923 7.6434 113.9636 56.2807 65.8029 173.0360 18 S 4.5256 8.4708 118.3701 59.5354 69.8428 174.3433 19 G 3.8140 7.9023 113.7940 46.8320 0.0000 171.1358 20 G 4.1925 10.5391 115.1162 45.4284 0.0000 173.7366 21 V 4.0749 6.9294 116.1447 60.5166 33.3414 170.2518 22 P 5.0783 0.0000 0.0000 62.5787 32.8325 174.2582 23 G 3.6240 7.8093 114.0758 44.1072 0.0000 173.1720 24 Q 4.1317 8.4265 124.5544 59.3242 29.6085 179.2995 25 N 4.2873 8.3685 114.8636 56.1363 37.1487 177.0459 26 T 4.2304 7.5049 107.2878 62.0979 69.3382 173.7897 27 G 3.8166 7.0413 111.8174 45.9781 0.0000 173.0199 28 G 4.0768 8.0326 110.5816 45.3563 0.0000 172.5407 29 Q 4.3968 7.8627 119.5311 56.7461 30.4782 177.4586 30 E 3.9177 8.0973 113.7981 57.3837 29.9135 177.5963 31 A 4.0364 8.1444 125.2804 52.2100 17.5275 177.8564 32 R 5.1812 7.8246 114.6081 53.0116 30.3280 173.6394 33 P 4.7841 0.0000 0.0000 62.1184 32.4882 175.4038 34 N 5.1115 8.1032 117.4606 52.9311 39.8853 178.2233 35 Y 4.1561 8.4922 119.4074 59.9115 38.9123 178.8007 36 H 4.7773 7.4635 116.9019 55.4560 28.5816 172.8255 37 C 4.6480 9.6037 111.6541 61.0547 28.9745 172.5530 38 Q 2.8437 7.9351 113.3686 57.0725 27.6806 173.4745 39 L 4.9033 5.9371 113.1792 56.3474 49.8100 177.0298 40 C 3.8380 8.0421 115.4699 61.8446 28.7425 175.5643 41 F 2.7075 7.4975 115.9570 59.1478 38.3701 174.4717 42 L 4.1998 8.8042 125.9914 56.6152 39.8502 176.0137 43 R 4.4983 8.7416 119.9274 53.5337 30.5639 173.6011 44 S 5.0416 10.0056 121.0141 55.7858 59.1093 172.9923 45 L 3.7928 9.4935 131.0223 54.6170 38.2477 173.1629 46 G 4.1196 8.7873 112.3142 44.4885 0.0000 171.7510 47 I 3.7788 6.8338 111.9630 60.7797 39.9350 173.6455 48 D 4.4990 8.1194 119.7511 53.4744 39.2983 176.2720 49 Y 3.0345 7.9321 124.9004 59.0839 38.6665 175.2973 50 L 3.6899 7.3390 122.3074 54.4252 41.7398 171.9081 51 D 4.4041 7.5108 121.1203 53.8997 41.1848 176.3701 52 A 4.8743 8.3639 135.0000 50.7794 18.4706 176.7159 53 S 4.7705 7.7728 117.1357 59.4759 69.2195 174.4632 54 L 4.2932 9.0218 119.5751 55.1558 41.8384 178.7416 55 R 4.2248 9.1218 112.3078 55.0558 28.8281 177.3150 56 K 3.9963 8.4592 121.3392 55.7694 31.5801 176.6078 57 K 4.5388 6.9797 109.7121 57.0177 33.2512 172.7774 58 N 4.7731 7.4764 115.3590 55.5183 41.4352 176.3128 59 K 4.6694 7.9348 123.1611 56.4554 30.2335 177.0935 60 Q 5.7338 8.2875 133.3288 57.4746 27.9651 175.1159 61 R 3.8995 7.3703 117.5676 59.1727 30.3415 176.0156 62 L 4.2915 7.5265 119.4500 54.3830 43.5524 177.0867 63 K 5.0919 8.6312 124.5441 53.1555 30.9156 175.8727 64 A 4.7513 7.4803 135.0000 53.3790 20.5853 179.0079 65 I 3.7332 7.9880 114.6748 63.9587 38.5742 176.7378 66 Q 3.9728 7.8404 117.2726 58.5971 27.9131 177.1023 67 Q 4.1532 7.6230 118.5686 52.8190 29.5111 174.4700 68 G 4.1360 9.2168 104.1066 45.2895 0.0000 174.1627 69 R 3.8786 7.7073 115.5393 56.7245 30.6547 180.2571 70 Q 4.7186 8.3160 127.1249 55.3804 32.3972 172.2054 71 P 4.2086 0.0000 0.0000 63.9370 31.0299 175.6209 72 Q 3.6313 5.7400 123.7846 55.0067 30.8325 174.8163 73 Y 3.7420 6.5939 114.4943 59.3201 36.8440 170.4207 74 L 4.6193 8.4968 121.9405 56.4040 42.7283 177.5394 75 L 4.3477 7.5094 121.7774 54.4051 41.7820 176.5110 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 L 8.18 4.36 0.00 1.63 1.72 0.92 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 2 E 8.22 4.47 0.00 1.95 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.42 0.00 3 D 9.13 4.58 0.00 2.74 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 R 8.96 4.37 0.00 2.09 2.26 0.00 3.30 0.00 0.00 3.43 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 5 R 7.45 4.95 0.00 1.87 1.95 0.00 3.27 0.00 0.00 3.25 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.55 0.00 6 I 8.12 3.94 1.89 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.42 0.98 0.00 0.00 7 P 0.00 4.68 0.00 2.24 2.28 0.00 3.86 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.00 0.00 8 G 8.24 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 T 7.55 3.97 4.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 10 A 8.41 3.89 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 9.04 3.69 0.00 2.08 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.30 0.00 12 E 8.26 3.84 0.00 2.13 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.27 0.00 13 N 8.40 4.42 0.00 2.81 3.14 0.00 0.00 6.85 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 L 7.83 4.60 0.00 1.64 1.75 0.93 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 15 Q 7.62 5.05 0.00 2.23 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 7.13 0.00 0.00 0.00 0.00 0.00 2.09 2.08 0.00 16 K 8.61 4.19 0.00 1.94 2.01 0.00 1.69 0.00 0.00 2.02 0.00 0.00 3.00 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.63 1.47 7.81 17 S 7.64 4.69 0.00 4.18 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 S 8.47 4.53 0.00 3.98 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 G 7.90 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 G 10.54 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 V 6.93 4.07 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 0.94 0.00 0.00 22 P 0.00 5.08 0.00 2.17 2.16 0.00 3.15 0.00 0.00 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 2.13 0.00 23 G 7.81 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 Q 8.43 4.13 0.00 2.14 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.85 6.81 0.00 0.00 0.00 0.00 0.00 2.43 2.69 0.00 25 N 8.37 4.29 0.00 2.96 3.11 0.00 0.00 5.97 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 T 7.50 4.23 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 27 G 7.04 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 G 8.03 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 Q 7.86 4.40 0.00 2.03 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 7.03 0.00 0.00 0.00 0.00 0.00 2.28 2.26 0.00 30 E 8.10 3.92 0.00 2.04 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.15 0.00 31 A 8.14 4.04 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 R 7.82 5.18 0.00 1.95 2.47 0.00 3.51 0.00 0.00 4.01 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.32 0.00 33 P 0.00 4.78 0.00 1.96 1.78 0.00 2.20 0.00 0.00 3.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.85 0.00 34 N 8.10 5.11 0.00 2.94 3.06 0.00 0.00 5.70 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 8.49 4.16 0.00 2.84 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 H 7.46 4.78 0.00 3.03 3.31 0.00 5.59 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 C 9.60 4.65 0.00 3.11 3.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 Q 7.94 2.84 0.00 2.38 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.33 6.96 0.00 0.00 0.00 0.00 0.00 2.39 2.64 0.00 39 L 5.94 4.90 0.00 1.24 1.55 0.86 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 40 C 8.04 3.84 0.00 2.75 2.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 F 7.50 2.71 0.00 3.02 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 8.80 4.20 0.00 1.79 1.84 0.93 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 0.00 0.00 0.00 0.00 0.00 0.00 43 R 8.74 4.50 0.00 1.78 1.91 0.00 3.24 0.00 0.00 3.15 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.66 0.00 44 S 10.01 5.04 0.00 4.08 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 L 9.49 3.79 0.00 1.93 2.08 0.88 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.00 0.00 46 G 8.79 4.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 I 6.83 3.78 1.76 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.14 0.89 0.00 0.00 48 D 8.12 4.50 0.00 2.59 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 Y 7.93 3.03 0.00 2.30 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 L 7.34 3.69 0.00 1.71 1.64 0.92 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 51 D 7.51 4.40 0.00 3.12 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 A 8.36 4.87 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 S 7.77 4.77 0.00 3.89 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 9.02 4.29 0.00 1.99 1.68 0.88 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 55 R 9.12 4.22 0.00 2.14 2.03 0.00 3.58 0.00 0.00 3.52 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 56 K 8.46 4.00 0.00 1.93 1.96 0.00 1.76 0.00 0.00 1.77 0.00 0.00 3.17 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.37 7.81 57 K 6.98 4.54 0.00 1.79 1.78 0.00 1.53 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.18 1.26 7.81 58 N 7.48 4.77 0.00 2.74 2.77 0.00 0.00 7.45 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 K 7.93 4.67 0.00 1.76 1.99 0.00 1.95 0.00 0.00 1.85 0.00 0.00 3.12 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.64 1.47 7.81 60 Q 8.29 5.73 0.00 2.16 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.04 0.00 0.00 0.00 0.00 0.00 2.14 2.08 0.00 61 R 7.37 3.90 0.00 1.77 1.93 0.00 3.30 0.00 0.00 3.15 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.62 0.00 62 L 7.53 4.29 0.00 1.76 1.51 0.92 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 63 K 8.63 5.09 0.00 1.77 1.77 0.00 1.84 0.00 0.00 2.37 0.00 0.00 3.09 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.44 1.46 7.81 64 A 7.48 4.75 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 I 7.99 3.73 1.87 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.83 1.02 0.00 0.00 66 Q 7.84 3.97 0.00 2.33 2.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.40 0.00 0.00 0.00 0.00 0.00 2.36 2.33 0.00 67 Q 7.62 4.15 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.43 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 68 G 9.22 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 R 7.71 3.88 0.00 2.01 1.88 0.00 3.33 0.00 0.00 3.24 7.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.73 0.00 70 Q 8.32 4.72 0.00 2.41 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 7.16 0.00 0.00 0.00 0.00 0.00 2.42 2.36 0.00 71 P 0.00 4.21 0.00 1.99 1.71 0.00 3.43 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.99 0.00 72 Q 5.74 3.63 0.00 1.97 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.28 5.71 0.00 0.00 0.00 0.00 0.00 2.19 2.15 0.00 73 Y 6.59 3.74 0.00 3.08 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 L 8.50 4.62 0.00 1.61 1.65 1.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 75 L 7.51 4.35 0.00 1.83 1.59 0.94 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00